5-[[4-[2-(1H-indol-3-yl)ethoxy]phenyl]methyl]-3-trityl-1,3-thiazolidine

C39H36N2OS — CID 139672157

IUPAC5-[[4-[2-(1H-indol-3-yl)ethoxy]phenyl]methyl]-3-trityl-1,3-thiazolidine
SMILESc1ccc(C(c2ccccc2)(c2ccccc2)N2CSC(Cc3ccc(OCCc4c[nH]c5ccccc45)cc3)C2)cc1
InChIInChI=1S/C39H36N2OS/c1-4-12-32(13-5-1)39(33-14-6-2-7-15-33,34-16-8-3-9-17-34)41-28-36(43-29-41)26-30-20-22-35(23-21-30)42-25-24-31-27-40-38-19-11-10-18-37(31)38/h1-23,27,36,40H,24-26,28-29H2
InChIKeyXYIHXKWQCFXFNT-UHFFFAOYSA-N
MW580.80 g/mol
LogP8.70
Rot. Bonds10

About 5-[[4-[2-(1H-indol-3-yl)ethoxy]phenyl]methyl]-3-trityl-1,3-thiazolidine

5-[[4-[2-(1H-indol-3-yl)ethoxy]phenyl]methyl]-3-trityl-1,3-thiazolidine (PubChem CID 139672157) has the molecular formula C39H36N2OS and a molecular weight of 580.80 g/mol. Its IUPAC name is 5-[[4-[2-(1H-indol-3-yl)ethoxy]phenyl]methyl]-3-trityl-1,3-thiazolidine.

Molecular Properties

Compound Name5-[[4-[2-(1H-indol-3-yl)ethoxy]phenyl]methyl]-3-trityl-1,3-thiazolidine
PubChem CID139672157
Molecular FormulaC39H36N2OS
Molecular Weight580.80 g/mol
Exact Mass580.25
IUPAC Name5-[[4-[2-(1H-indol-3-yl)ethoxy]phenyl]methyl]-3-trityl-1,3-thiazolidine
SMILESc1ccc(C(c2ccccc2)(c2ccccc2)N2CSC(Cc3ccc(OCCc4c[nH]c5ccccc45)cc3)C2)cc1
InChIInChI=1S/C39H36N2OS/c1-4-12-32(13-5-1)39(33-14-6-2-7-15-33,34-16-8-3-9-17-34)41-28-36(43-29-41)26-30-20-22-35(23-21-30)42-25-24-31-27-40-38-19-11-10-18-37(31)38/h1-23,27,36,40H,24-26,28-29H2
InChIKeyXYIHXKWQCFXFNT-UHFFFAOYSA-N
XLogP8.70
TPSA28.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.80
LogP ≤ 58.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

1-quinolin-2-yl-N-[2-[4-[(3-trityl-1,3-thiazolidin-5-yl)methyl]phenoxy]ethoxy]methanimine
CID 139712934
3-(1H-indol-3-yl)propane-1,1-diol
CID 22219738
3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]-1H-indole
CID 175085048
2-(hydroxymethyl)-1-[2-(1H-indol-3-yl)ethyl]pyrrolidine-3,4-diol
CID 75971095
2-[1-[(4-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 45249434
3-[4-[4-[4-(2-fluoroethoxy)phenyl]piperazin-1-yl]butyl]-1H-indole
CID 86678034
3-(1H-indol-3-yl)-N-[4-[3-(1-methylpiperidin-4-yl)propoxy]phenyl]sulfanylpropan-1-amine
CID 166658603
N-(1H-indol-3-ylmethyl)-2-phenoxyethanamine
CID 60663580
3-[4-(1H-indol-3-yl)butyl]-1H-indole
CID 57060044
3-(1H-indol-3-yl)-N-(2-phenoxyethyl)propanamide
CID 4879910
(3R)-3-(1H-indol-3-ylmethyl)-1-[2-(4-phenylmethoxyphenyl)ethyl]piperazin-2-one
CID 15391970
1-[3-[4-[3-(1H-indol-3-yl)propylamino]sulfanylphenoxy]propyl]piperidin-4-ol
CID 166658549

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[2-(1H-indol-3-yl)ethoxy]phenyl]methyl]-3-trityl-1,3-thiazolidine?
The IUPAC name of 5-[[4-[2-(1H-indol-3-yl)ethoxy]phenyl]methyl]-3-trityl-1,3-thiazolidine (CID 139672157) is 5-[[4-[2-(1H-indol-3-yl)ethoxy]phenyl]methyl]-3-trityl-1,3-thiazolidine.
What is the SMILES notation for 5-[[4-[2-(1H-indol-3-yl)ethoxy]phenyl]methyl]-3-trityl-1,3-thiazolidine?
The canonical SMILES for 5-[[4-[2-(1H-indol-3-yl)ethoxy]phenyl]methyl]-3-trityl-1,3-thiazolidine is c1ccc(C(c2ccccc2)(c2ccccc2)N2CSC(Cc3ccc(OCCc4c[nH]c5ccccc45)cc3)C2)cc1.
What is the InChIKey of 5-[[4-[2-(1H-indol-3-yl)ethoxy]phenyl]methyl]-3-trityl-1,3-thiazolidine?
The InChIKey is XYIHXKWQCFXFNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H36N2OS/c1-4-12-32(13-5-1)39(33-14-6-2-7-15-33,34-16-8-3-9-17-34)41-28-36(43-29-41)26-30-20-22-35(23-21-30)42-25-24-31-27-40-38-19-11-10-18-37(31)38/h1-23,27,36,40H,24-26,28-29H2.
What are the key properties of 5-[[4-[2-(1H-indol-3-yl)ethoxy]phenyl]methyl]-3-trityl-1,3-thiazolidine?
5-[[4-[2-(1H-indol-3-yl)ethoxy]phenyl]methyl]-3-trityl-1,3-thiazolidine has a molecular weight of 580.80 g/mol, XLogP of 8.70, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[2-(1H-indol-3-yl)ethoxy]phenyl]methyl]-3-trityl-1,3-thiazolidine is sourced from PubChem (CID 139672157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).